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The role of carbon impurities on the Si(001)-c(4 x 4) surface reconstruction: Theoretical calculations
(ELSEVIER SCIENCE BV, 2009)
In this work we employ the state-of-the-art pseudopotential method, within a generalized gradient approximation to the density functional theory, combined with a recently developed method for the calculation of HREELS ...
Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study
(ELSEVIER SCIENCE BV, 2010)
The structural, spectroscopic and theoretical study of cyclocreatine (1-carboxymethyl-2-iminoimidazolidine, CyCre) has been performed prompted by the biological relevance of the molecule and its potential role as a ligand ...
Propriedades estruturais e eletrônicas de nanotubos mistos de silício-germânio
(Universidade Federal de Santa MariaCentro de Ciências Naturais e Exatas, 2008-01-31)
The aim of this work is perform a study about the electronic and structural properties of the mixed silicon germanium (SiGe) nanotubes. This study was performed using two different methods: one through Monte Carlo simulations ...
Myrciaine, a new nicotinic ester from Myrcia blanchetiana (Myrtaceae)
(2013)
A nicotinic ester with a new carbon skeleton named myrciaine was obtained from hexane extract of stems of Myrcia blanchetiana using chromatographic methods and from leaves by supercritical CO2. The molecular structure was ...
Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
(American Chemical Society, 2010-02)
The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic ...
Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode
(Sociedade Brasileira de Química, 2015-03-01)
This study evaluates the interaction of volatile corrosion inhibitors (VCIs) of the amino group with the zinc or zinc oxide surface by means of computational calculations using density functional theory (DFT) and comparing ...
Estimation of combustion engine technical state by multidimensional analysis using SVD method
(Inderscience Enterprises Ltd., 2013-01-01)
The changes of vibration estimators as a result of engine maladjustment, waste, damage or failure are the main idea of vibrodiagnostic investigation. Diagnostic investigations that use vibration to determine the technical ...